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158876-66-5

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Basic Information
CAS No.: 158876-66-5
Name: 7-(4-FLUOROPHENYL)-1,2,3,4-TETRAHYDRO-2-(OXOPHENYLACETYL)-8-(4-PYRIDINYL)-PYRAZOLO[5,1-C][1,2,4]TRIAZINE SULFATE
Molecular Structure:
Molecular Structure of 158876-66-5 (7-(4-FLUOROPHENYL)-1,2,3,4-TETRAHYDRO-2-(OXOPHENYLACETYL)-8-(4-PYRIDINYL)-PYRAZOLO[5,1-C][1,2,4]TRIAZINE SULFATE)
Formula: C24H20FN5O6S
Molecular Weight: 525.517
Synonyms: Pyrazolo[5,1-c][1,2,4]triazine,7-(4-fluorophenyl)- 1,2,3,4-tetrahydro-2-(oxophenylacetyl)- 8-(4-pyridinyl)-,sulfate (1:1);
Boiling Point: 724.4 °C at 760 mmHg
Flash Point: 391.9 °C
PSA: 163.10000
LogP: 4.30710
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    FR-167653 cas 158876-66-5

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Specification

The 1-[7-(4-Fluorophenyl)-8-(pyridin-4-yl)-3,4-dihydropyrazolo[5,1-c][1,2,4]triazin-2(1H)-yl]-2-phenylethane-1,2-dione sulfate is an organic compound with the formula C24H20FN5O6S. The IUPAC name of this chemical is 2-[7-(4-Fluorophenyl)-8-pyridin-4-yl-3,4-dihydropyrazolo[5,1-c][1,2,4]triazin-2(1H)-yl]-2-oxo-1-phenylethanone sulfate. With the CAS registry number 158876-66-5, it is also named as 7-(4-Fluorophenyl)-1,2,3,4-tetrahydro-2-(oxophenylacetyl)-8-(4-pyridinyl)-pyrazolo[5,1-c][1,2,4]triazine sulfate. Besides, its molecular weight is 525.51.

Physical properties about 1-[7-(4-Fluorophenyl)-8-(pyridin-4-yl)-3,4-dihydropyrazolo[5,1-c][1,2,4]triazin-2(1H)-yl]-2-phenylethane-1,2-dione sulfate are: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 11; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 163.1 Å2; (11)Flash Point: 391.9 °C; (12)Enthalpy of Vaporization: 111.05 kJ/mol; (13)Boiling Point: 724.4 °C at 760 mmHg; (14)Vapour Pressure: 5.03E-22 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C24H18FN5O2.H2O4S/c25-19-8-6-17(7-9-19)21-20(16-10-12-26-13-11-16)23-28-30(15-14-29(23)27-21)24(32)22(31)18-4-2-1-3-5-18;1-5(2,3)4/h1-13,28H,14-15H2;(H2,1,2,3,4)
(2)InChIKey: KCPHXRBKBLJJJJ-UHFFFAOYAW
(3)Std. InChI: InChI=1S/C24H18FN5O2.H2O4S/c25-19-8-6-17(7-9-19)21-20(16-10-12-26-13-11-16)23-28-30(15-14-29(23)27-21)24(32)22(31)18-4-2-1-3-5-18;1-5(2,3)4/h1-13,28H,14-15H2;(H2,1,2,3,4)
(4)Std. InChIKey: KCPHXRBKBLJJJJ-UHFFFAOYSA-N